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ACROSORGANICS-ZINC00149580

 MMsINC code: MMs00004525
Type: Neutral
Formula: C6H8N2
SMILES:   n1ccc(cc1N)C
InChI:   InChI=1/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.144 g/mol  logS: -0.6328  SlogP: 0.97222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258443  Sterimol/B1: 2.09905  Sterimol/B2: 2.48922  Sterimol/B3: 2.51179
  Sterimol/B4: 5.36466  Sterimol/L: 9.29497 
 
 Surface and Volume Properties
  Accessible surface: 290.997  Positive charged surface: 204.589  Negative charged surface: 86.4076  Volume: 115
  Hydrophobic surface: 199.533  Hydrophilic surface: 91.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00004526
ACROSORGANICS-ZINC00149580